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NANOSIN-ZINC04750527

 MMsINC code: MMs02211742
Type: Neutral
Formula: C24H21N6+
SMILES:   [nH+]1c2c([nH]c1/C(=N\Nc1nc(c3cc(ccc3n1)C)-c1ccccc1)/C)cccc2
InChI:   InChI=1/C24H20N6/c1-15-12-13-19-18(14-15)22(17-8-4-3-5-9-17)28-24(27-19)30-29-16(2)23-25-20-10-6-7-11-21(20)26-23/h3-14H,1-2H3,(H,25,26)(H,27,28,30)/p+1/b29-16-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.6231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.474 g/mol  logS: -7.76058  SlogP: 4.73672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113338  Sterimol/B1: 2.30677  Sterimol/B2: 3.98162  Sterimol/B3: 6.23897
  Sterimol/B4: 8.54024  Sterimol/L: 16.9249 
 
 Surface and Volume Properties
  Accessible surface: 700.044  Positive charged surface: 425.76  Negative charged surface: 269.139  Volume: 390
  Hydrophobic surface: 585.937  Hydrophilic surface: 114.107
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02211743
NANOSIN-ZINC04750527